3-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one

• ChemBase ID: 649849
• Molecular Formular: C19H23NO2S
• Molecular Mass: 329.45642
• Monoisotopic Mass: 329.14494998
• SMILES: N1(C(=O)CCSC)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C19H23NO2S/c1-23-12-9-19(21)20-10-11-22-17(14-20)13-16-7-4-6-15-5-2-3-8-18(15)16/h2-8,17H,9-14H2,1H3
• InChIKey: IGOJFVWZMHEZPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]propan-1-one
• Synonyms: 4-[3-(methylthio)propanoyl]-2-(1-naphthylmethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3190846
• LogD (pH = 7.4): 3.319085
• Log P: 3.319085
• Molar Refractivity: 95.903 cm^3
• Polarizability: 38.665554 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.74
• LOG S: -4.06
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4